chempirical

Boron, [2-hydroxy-1,2,3-propanetricarboxylato(3-)]-, (T-4)-

C6H5BO7CAS 74231-02-0199.91 g/mol

Open in Covalent MOL file
OOOB−OOOHO+

Properties

Molecular formula
C6H5BO7
Molar mass
199.91 g/mol
Exact mass
200.0128 Da
logP
-1.86Crippen estimate
Polar surface area
91.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
0

Identifiers

CAS number
74231-02-0
SMILES
O=C1CC23CC(=O)O[B-](O1)(OC2=O)[OH+]3
InChIKey
CMROUHYGSFGXRH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BO7/c8-3-1-6-2-4(9)12-7(11-3,14-6)13-5(6)10/h14H,1-2H2

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Names and synonyms

2 names
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, boron complex
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, boron salt (1:?)

Work with Boron, [2-hydroxy-1,2,3-propanetricarboxylato(3-)]-, (T-4)-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2-Dimethylsuccinic anhydride17347-61-435 % similar Trimethyl citrate1587-20-832 % similar Dihydro-4,4-dimethyl-2H-pyran-2,6(3H)-dione4160-82-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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